13C and 1H hyperfine tensors for polyacetylene analyzed in terms of π-σ electron coulombic interactions

Hans Thomann, John F. Cline, Brian M. Hoffman, H. Kim, A. Morrobel-Sosa, Brace H. Robinson, Larry R. Dalton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

The theory of Karplus and Fraenkel is employed to analyze the effect of on-site π-σ electron Coulombic interactions in determining the 13C and 1H hyperfine interaction tensors for polyacetylene. Relative signs of hyperfine tensors have been determined by electron-nuclear-nuclear triple resonance experiments; theoretical analysis permits the absolute signs of all tensor elements to be unambiguously assigned. Moreover, it is shown that a 13C and 1H tensor can be self-consistently associated pairwise with a given unpaired spin density at carbon.

Original languageEnglish (US)
Pages (from-to)1994-1996
Number of pages3
JournalJournal of physical chemistry
Volume89
Issue number10
DOIs
StatePublished - 1985

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of '<sup>13</sup>C and <sup>1</sup>H hyperfine tensors for polyacetylene analyzed in terms of π-σ electron coulombic interactions'. Together they form a unique fingerprint.

Cite this